FePtO2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-867719 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

FePtO2

MP-ID

mp-867719

Elements

Sites

Density

9.8033

g/cm³

Volume

95.85

Å³

Cell a

2.9921

Cell b

5.1905

Cell c

6.4119

α Angle

105.73

β Angle

90.01

γ Angle

89.97

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
14.35	6.1716	100.0	(0,0,1)
28.93	3.0858	84.8	(0,0,2)
34.90	2.5706	24.2	(0,2,-1)
34.95	2.5675	24.0	(1,1,0)
34.96	2.5664	23.9	(1,-1,0)
35.95	2.4980	58.7	(0,2,0)
35.96	2.4973	58.9	(1,1,-1)
35.98	2.4961	58.9	(1,-1,1)
39.80	2.2651	32.9	(0,2,-2)
39.86	2.2614	32.7	(1,1,1)
39.88	2.2607	32.7	(1,-1,-1)
42.55	2.1247	6.0	(1,1,-2)
42.57	2.1239	6.0	(1,-1,2)
42.57	2.1239	6.1	(0,2,1)
44.02	2.0572	13.8	(0,0,3)
49.15	1.8537	7.0	(0,2,-3)
49.23	1.8509	7.1	(1,1,2)
49.24	1.8506	7.1	(1,-1,-2)
53.02	1.7272	21.4	(1,1,-3)
53.03	1.7268	21.4	(1,-1,3)
53.05	1.7261	21.4	(0,2,2)
59.95	1.5429	11.5	(0,0,4)
61.48	1.5082	13.8	(0,2,-4)
61.57	1.5062	13.7	(1,1,3)

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Energy Properties

Formation Energy/atom

-1.17356

eV/atom

Energy/atom

-7.28283

eV/atom

Energy above Hull

0.0742

eV/atom

Uncorrected Energy

-6.3753

eV/atom

Volume/atom

11.98

Å³

c/a Ratio

2.1429

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

AFM

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

6.8490

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

37.964%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7105

smaller = more stable mixing

VEC

6.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.250

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.419

Family

O-rich Multi-Component

Matrix Element

O · 0.500

Related Tasks

Related computation task IDs (5)

aaacumoh aaadntey aaadwjet aaaetsds aaafcncs

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-867719

Reference Citation

The crystal structure and related material properties of FePtO2 were obtained from the Materials Project database (MP-ID: mp-867719, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

3D Crystal Structure Rendering

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_FePtO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.99209433
_cell_length_b   5.19050353
_cell_length_c   6.41184971
_cell_angle_alpha   105.73461093
_cell_angle_beta   90.01291213
_cell_angle_gamma   89.96906337
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FePtO2
_chemical_formula_sum   'Fe2 Pt2 O4'
_cell_volume   95.84764846
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Fe  Fe0  1  0.50000000  0.00000000  0.50000000  1.0
  Fe  Fe1  1  0.99999900  0.50000000  0.50000000  1.0
  Pt  Pt2  1  0.00000000  0.00000000  0.00000000  1.0
  Pt  Pt3  1  0.50000000  0.50000000  0.00000000  1.0
  O  O4  1  0.99984800  0.11080800  0.32901000  1.0
  O  O5  1  0.49984800  0.61081600  0.32901200  1.0
  O  O6  1  0.00015300  0.88919200  0.67099000  1.0
  O  O7  1  0.50015300  0.38918400  0.67098800  1.0

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